N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine

C13H21N3O3 — CID 55126771

IUPACN'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCOCCN(C)CCNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-11-4-5-12(13(10-11)16(17)18)14-6-7-15(2)8-9-19-3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyXTNQAXSGPCJBIA-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.89
Rot. Bonds8

About N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine

N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 55126771) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine
PubChem CID55126771
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCOCCN(C)CCNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-11-4-5-12(13(10-11)16(17)18)14-6-7-15(2)8-9-19-3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyXTNQAXSGPCJBIA-UHFFFAOYSA-N
XLogP1.89
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-nitrophenyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
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CID 63076409
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4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
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N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804

Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine (CID 55126771) is N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine is COCCN(C)CCNc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is XTNQAXSGPCJBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-11-4-5-12(13(10-11)16(17)18)14-6-7-15(2)8-9-19-3/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine?
N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 55126771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).